- 7 of 7 defined stereocentres
(6alpha)-17-Hydroxy-6-methylpregn-4-en-20-one
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CCCC4)C
InChI=1S/C22H34O2/c1-14-13-16-18(20(3)10-6-5-7-17(14)20)8-11-21(4)19(16)9-12-22(21,24)15(2)23/h7,14,16,18-19,24H,5-6,8-13H2,1-4H3/t14-,16+,18-,19-,20-,21-,22-/m0/s1
GAIHSQSRHYQICG-DACBVQKSSA-N
CSID:141162, http://www.chemspider.com/Chemical-Structure.141162.html (accessed 20:57, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.86 (Adapted Stein & Brown method) Melting Pt (deg C): 156.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-009 (Modified Grain method) Subcooled liquid VP: 1.87E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.8443 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5535 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.389E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -2.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0452 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8099 (months ) Biowin4 (Primary Survey Model) : 2.8883 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2649 Biowin6 (MITI Non-Linear Model): 0.0292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7526 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.49E-005 Pa (1.87E-007 mm Hg) Log Koa (Koawin est ): 7.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.12 Octanol/air (Koa) model: 1.66E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.813 Mackay model : 0.906 Octanol/air (Koa) model: 0.00132 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.5465 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.151 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6795 Log Koc: 3.832 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.351 (BCF = 2242) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 6.6E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 17.98 hours Half-Life from Model Lake : 348.6 hours (14.53 days) Removal In Wastewater Treatment: Total removal: 84.51 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.43 percent Total to Air: 0.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0326 1.42 1000 Water 6.07 1.44e+003 1000 Soil 61.7 2.88e+003 1000 Sediment 32.2 1.3e+004 0 Persistence Time: 2.36e+003 hr
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